7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(propan-2-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide

C39H53N5O5S — CID 168986170

About 7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(propan-2-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide

7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(propan-2-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 168986170) has the molecular formula C39H53N5O5S and a molecular weight of 703.95 g/mol. Its IUPAC name is 7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(propan-2-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(propan-2-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 168986170
• Molecular Formula: C39H53N5O5S
• Molecular Weight: 703.95 g/mol
• Exact Mass: 703.38
• IUPAC Name: 7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(propan-2-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)c2c(c1C)OC(C)(C1CCC(N(C)C(C)C)CC1)O2
• InChI: InChI=1S/C39H53N5O5S/c1-22(2)43(8)29-13-11-28(12-14-29)39(7)48-35-26(6)30(37(45)41-19-32-33(50-9)16-23(3)42-38(32)46)17-31(36(35)49-39)27-10-15-34(40-18-27)44-20-24(4)47-25(5)21-44/h10,15-18,22,24-25,28-29H,11-14,19-21H2,1-9H3,(H,41,45)(H,42,46)/t24-,25+,28?,29?,39?
• InChIKey: FVGIMCJBUSUJDI-YQQSNPKZSA-N
• XLogP: 6.71
• TPSA: 109.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.95
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(propan-2-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(propan-2-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide (CID 168986170) is 7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(propan-2-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(propan-2-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(propan-2-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)c2c(c1C)OC(C)(C1CCC(N(C)C(C)C)CC1)O2.

What is the InChIKey of 7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(propan-2-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is FVGIMCJBUSUJDI-YQQSNPKZSA-N. The full InChI is InChI=1S/C39H53N5O5S/c1-22(2)43(8)29-13-11-28(12-14-29)39(7)48-35-26(6)30(37(45)41-19-32-33(50-9)16-23(3)42-38(32)46)17-31(36(35)49-39)27-10-15-34(40-18-27)44-20-24(4)47-25(5)21-44/h10,15-18,22,24-25,28-29H,11-14,19-21H2,1-9H3,(H,41,45)(H,42,46)/t24-,25+,28?,29?,39?.

What are the key properties of 7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(propan-2-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide?

7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(propan-2-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 703.95 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[methyl(propan-2-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 168986170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).